2-methyl-5-[(2-methylcyclohexyl)amino]-5-oxo-2-pyrazol-1-ylpentanoic acid

C16H25N3O3 — CID 175341211

IUPAC2-methyl-5-[(2-methylcyclohexyl)amino]-5-oxo-2-pyrazol-1-ylpentanoic acid
SMILESCC1CCCCC1NC(=O)CCC(C)(C(=O)O)n1cccn1
InChIInChI=1S/C16H25N3O3/c1-12-6-3-4-7-13(12)18-14(20)8-9-16(2,15(21)22)19-11-5-10-17-19/h5,10-13H,3-4,6-9H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyLVACPRHUZJCXCI-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.16
Rot. Bonds6

About 2-methyl-5-[(2-methylcyclohexyl)amino]-5-oxo-2-pyrazol-1-ylpentanoic acid

2-methyl-5-[(2-methylcyclohexyl)amino]-5-oxo-2-pyrazol-1-ylpentanoic acid (PubChem CID 175341211) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-methyl-5-[(2-methylcyclohexyl)amino]-5-oxo-2-pyrazol-1-ylpentanoic acid.

Molecular Properties

Compound Name2-methyl-5-[(2-methylcyclohexyl)amino]-5-oxo-2-pyrazol-1-ylpentanoic acid
PubChem CID175341211
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name2-methyl-5-[(2-methylcyclohexyl)amino]-5-oxo-2-pyrazol-1-ylpentanoic acid
SMILESCC1CCCCC1NC(=O)CCC(C)(C(=O)O)n1cccn1
InChIInChI=1S/C16H25N3O3/c1-12-6-3-4-7-13(12)18-14(20)8-9-16(2,15(21)22)19-11-5-10-17-19/h5,10-13H,3-4,6-9H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyLVACPRHUZJCXCI-UHFFFAOYSA-N
XLogP2.16
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(2-methylcyclohexyl)amino]-5-oxo-2-pyrazol-1-ylpentanoic acid?
The IUPAC name of 2-methyl-5-[(2-methylcyclohexyl)amino]-5-oxo-2-pyrazol-1-ylpentanoic acid (CID 175341211) is 2-methyl-5-[(2-methylcyclohexyl)amino]-5-oxo-2-pyrazol-1-ylpentanoic acid.
What is the SMILES notation for 2-methyl-5-[(2-methylcyclohexyl)amino]-5-oxo-2-pyrazol-1-ylpentanoic acid?
The canonical SMILES for 2-methyl-5-[(2-methylcyclohexyl)amino]-5-oxo-2-pyrazol-1-ylpentanoic acid is CC1CCCCC1NC(=O)CCC(C)(C(=O)O)n1cccn1.
What is the InChIKey of 2-methyl-5-[(2-methylcyclohexyl)amino]-5-oxo-2-pyrazol-1-ylpentanoic acid?
The InChIKey is LVACPRHUZJCXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-12-6-3-4-7-13(12)18-14(20)8-9-16(2,15(21)22)19-11-5-10-17-19/h5,10-13H,3-4,6-9H2,1-2H3,(H,18,20)(H,21,22).
What are the key properties of 2-methyl-5-[(2-methylcyclohexyl)amino]-5-oxo-2-pyrazol-1-ylpentanoic acid?
2-methyl-5-[(2-methylcyclohexyl)amino]-5-oxo-2-pyrazol-1-ylpentanoic acid has a molecular weight of 307.39 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(2-methylcyclohexyl)amino]-5-oxo-2-pyrazol-1-ylpentanoic acid is sourced from PubChem (CID 175341211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).